chempirical

2-Phenylethyl isobutyrate

C12H16O2CAS 103-48-0192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Density
0.9871 g/mL (at 20 °C)
Boiling point
70–71 °C (at 0.5 Torr)
logP
2.43Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
103-48-0
SMILES
CC(C)C(=O)OCCc1ccccc1
InChIKey
JDQVBGQWADMTAM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

13 names · show all
  • Propanoic acid, 2-methyl-, 2-phenylethyl ester
  • Isobutyric acid, phenethyl ester
  • Benzylcarbinyl isobutyrate
  • Phenethyl isobutyrate
  • β-Phenylethyl isobutyrate
  • Benzylcarbinol isobutyrate
  • 2-Phenylethyl 2-methylpropionate
  • 2-Phenylethyl 2-methylpropanoate
  • β-Phenylethyl 2-methylpropionate
  • Phenethyl 2-methylpropionate
  • β-Phenethyl isobutyrate
  • β-Phenylethyl butanoate
  • 2-Methylpropanoic acid 2-phenylethyl ester

Work with 2-Phenylethyl isobutyrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyl isobutyrate103-28-674 % similar Phenoxyethyl isobutyrate103-60-668 % similar Phenylethyl 2-methylbutyrate24817-51-466 % similar Phenethyl acetate103-45-758 % similar Phenylethyl isovalerate140-26-156 % similar Cinnamyl isobutyrate103-59-355 % similar 2-Phenethyl propionate122-70-354 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook